<div dir="ltr">Thanks for your patience !<br>I'm on the road.<br><br>在 2017年12月4日星期一 UTC+8下午2:53:08，Nico Holmberg写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div style="text-align:left">Thats correct. You need to output the potential V(i*dx, j*dy, k*dz) for i, j, k between [1,108] for dx=dy=dz=(12.4138 Å / 108). Check e.g. this <a href="http://paulbourke.net/dataformats/cube/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpaulbourke.net%2Fdataformats%2Fcube%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfyI9hEH8rzhH1GoHkhzVaQw-2kg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fpaulbourke.net%2Fdataformats%2Fcube%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfyI9hEH8rzhH1GoHkhzVaQw-2kg';return true;">link</a> to make sure you prepare the cube file in the correct format.<br></div><div style="text-align:left"><br></div><div style="text-align:left">Edit: Also remember to convert the positions/energies to atomic units (Å -> bohr for position, Hartree for energy).<br></div></div><br><br>BR,<br><br>Nico<br></blockquote></div>